PC-Compounds ::= {
{
id {
id cid 69537646
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
35,
35,
36,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48
},
aid2 {
15,
21,
18,
26,
17,
66,
21,
25,
22,
74,
24,
75,
26,
33,
49,
118,
49,
16,
27,
60,
19,
61,
62,
23,
32,
72,
29,
85,
86,
35,
89,
90,
16,
17,
50,
20,
51,
18,
52,
19,
53,
20,
54,
55,
56,
22,
57,
23,
58,
24,
59,
25,
28,
63,
64,
29,
65,
31,
67,
68,
69,
70,
71,
30,
73,
34,
76,
77,
78,
79,
80,
81,
82,
83,
34,
35,
84,
87,
88,
37,
38,
91,
92,
39,
93,
94,
40,
95,
96,
41,
97,
98,
42,
99,
100,
43,
101,
102,
44,
103,
104,
45,
105,
106,
46,
107,
108,
47,
109,
110,
48,
111,
112,
49,
113,
114,
115,
116,
117
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 1,
top 16,
bottom 17,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 15,
bottom 20,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 18,
bottom 15,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 17,
bottom 19,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 11,
top 20,
bottom 18,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 4,
bottom 22,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 21,
bottom 23,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 12,
top 24,
bottom 22,
below 59,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 25,
bottom 23,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 7,
bottom 29,
below 65,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 13,
top 26,
bottom 30,
below 73,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118
},
conformers {
{
x {
{ 67746, 10, -4 },
{ 50426, 10, -4 },
{ 50426, 10, -4 },
{ 50426, 10, -4 },
{ 67746, 10, -4 },
{ 31765, 10, -4 },
{ 50426, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 85067, 10, -4 },
{ 72747, 10, -4 },
{ 50426, 10, -4 },
{ 30426, 10, -4 },
{ 45426, 10, -4 },
{ 67746, 10, -4 },
{ 76406, 10, -4 },
{ 59086, 10, -4 },
{ 59086, 10, -4 },
{ 67746, 10, -4 },
{ 76406, 10, -4 },
{ 59086, 10, -4 },
{ 59086, 10, -4 },
{ 50426, 10, -4 },
{ 41765, 10, -4 },
{ 41765, 10, -4 },
{ 45427, 10, -4 },
{ 93727, 10, -4 },
{ 36765, 10, -4 },
{ 35426, 10, -4 },
{ 30426, 10, -4 },
{ 102387, 10, -4 },
{ 59086, 10, -4 },
{ 45426, 10, -4 },
{ 35427, 10, -4 },
{ 50426, 10, -4 },
{ 74651, 10, -4 },
{ 65991, 10, -4 },
{ 83312, 10, -4 },
{ 57331, 10, -4 },
{ 91972, 10, -4 },
{ 48671, 10, -4 },
{ 100632, 10, -4 },
{ 4001, 10, -3 },
{ 109292, 10, -4 },
{ 3135, 10, -3 },
{ 117953, 10, -4 },
{ 2269, 10, -3 },
{ 126613, 10, -4 },
{ 1403, 10, -3 },
{ 73116, 10, -4 },
{ 81776, 10, -4 },
{ 59086, 10, -4 },
{ 59086, 10, -4 },
{ 63362, 10, -4 },
{ 78527, 10, -4 },
{ 82512, 10, -4 },
{ 59086, 10, -4 },
{ 59086, 10, -4 },
{ 45056, 10, -4 },
{ 85067, 10, -4 },
{ 78946, 10, -4 },
{ 69647, 10, -4 },
{ 3566, 10, -3 },
{ 39645, 10, -4 },
{ 42326, 10, -4 },
{ 45056, 10, -4 },
{ 89742, 10, -4 },
{ 97712, 10, -4 },
{ 42135, 10, -4 },
{ 33665, 10, -4 },
{ 31396, 10, -4 },
{ 45056, 10, -4 },
{ 29226, 10, -4 },
{ 73116, 10, -4 },
{ 28665, 10, -4 },
{ 25676, 10, -4 },
{ 25677, 10, -4 },
{ 105487, 10, -4 },
{ 107757, 10, -4 },
{ 99287, 10, -4 },
{ 62186, 10, -4 },
{ 64455, 10, -4 },
{ 55986, 10, -4 },
{ 32327, 10, -4 },
{ 24226, 10, -4 },
{ 33526, 10, -4 },
{ 55175, 10, -4 },
{ 55175, 10, -4 },
{ 48526, 10, -4 },
{ 39226, 10, -4 },
{ 78637, 10, -4 },
{ 70666, 10, -4 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
{ 79326, 10, -4 },
{ 87297, 10, -4 },
{ 61316, 10, -4 },
{ 53346, 10, -4 },
{ 95957, 10, -4 },
{ 87987, 10, -4 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 96647, 10, -4 },
{ 104617, 10, -4 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 113278, 10, -4 },
{ 105307, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 113967, 10, -4 },
{ 121938, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 129713, 10, -4 },
{ 131982, 10, -4 },
{ 123513, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 78671, 10, -4 },
{ 48671, 10, -4 },
{ 68671, 10, -4 },
{ 78671, 10, -4 },
{ 98671, 10, -4 },
{ 93671, 10, -4 },
{ 3135, 10, -3 },
{ 15404, 10, -3 },
{ 13904, 10, -3 },
{ 68671, 10, -4 },
{ 40011, 10, -4 },
{ 108671, 10, -4 },
{ 48671, 10, -4 },
{ 5369, 10, -4 },
{ 68671, 10, -4 },
{ 63671, 10, -4 },
{ 63671, 10, -4 },
{ 53671, 10, -4 },
{ 48671, 10, -4 },
{ 53671, 10, -4 },
{ 83671, 10, -4 },
{ 93671, 10, -4 },
{ 98671, 10, -4 },
{ 93671, 10, -4 },
{ 83671, 10, -4 },
{ 4001, 10, -3 },
{ 63671, 10, -4 },
{ 102331, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 68671, 10, -4 },
{ 113671, 10, -4 },
{ 2269, 10, -3 },
{ 22689, 10, -4 },
{ 1403, 10, -3 },
{ 15404, 10, -3 },
{ 14904, 10, -3 },
{ 14904, 10, -3 },
{ 15404, 10, -3 },
{ 15404, 10, -3 },
{ 14904, 10, -3 },
{ 14904, 10, -3 },
{ 15404, 10, -3 },
{ 15404, 10, -3 },
{ 14904, 10, -3 },
{ 14904, 10, -3 },
{ 15404, 10, -3 },
{ 15404, 10, -3 },
{ 14904, 10, -3 },
{ 71771, 10, -4 },
{ 60571, 10, -4 },
{ 69871, 10, -4 },
{ 47471, 10, -4 },
{ 44286, 10, -4 },
{ 47844, 10, -4 },
{ 54747, 10, -4 },
{ 77471, 10, -4 },
{ 99871, 10, -4 },
{ 101771, 10, -4 },
{ 74871, 10, -4 },
{ 4001, 10, -3 },
{ 34641, 10, -4 },
{ 84747, 10, -4 },
{ 77844, 10, -4 },
{ 45379, 10, -4 },
{ 65571, 10, -4 },
{ 58921, 10, -4 },
{ 58921, 10, -4 },
{ 105431, 10, -4 },
{ 1077, 10, -2 },
{ 99231, 10, -4 },
{ 111771, 10, -4 },
{ 4001, 10, -3 },
{ 95571, 10, -4 },
{ 88301, 10, -4 },
{ 35335, 10, -4 },
{ 27364, 10, -4 },
{ 63301, 10, -4 },
{ 71771, 10, -4 },
{ 7404, 10, -3 },
{ 108301, 10, -4 },
{ 116771, 10, -4 },
{ 11904, 10, -3 },
{ 1732, 10, -3 },
{ 48671, 10, -4 },
{ 54041, 10, -4 },
{ 10044, 10, -4 },
{ 18015, 10, -4 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 158789, 10, -4 },
{ 158789, 10, -4 },
{ 144291, 10, -4 },
{ 144291, 10, -4 },
{ 144291, 10, -4 },
{ 144291, 10, -4 },
{ 158789, 10, -4 },
{ 158789, 10, -4 },
{ 158789, 10, -4 },
{ 158789, 10, -4 },
{ 144291, 10, -4 },
{ 144291, 10, -4 },
{ 144291, 10, -4 },
{ 144291, 10, -4 },
{ 158789, 10, -4 },
{ 158789, 10, -4 },
{ 158789, 10, -4 },
{ 158789, 10, -4 },
{ 144291, 10, -4 },
{ 144291, 10, -4 },
{ 144291, 10, -4 },
{ 144291, 10, -4 },
{ 158789, 10, -4 },
{ 158789, 10, -4 },
{ 148671, 10, -4 },
{ 15714, 10, -3 },
{ 159409, 10, -4 },
{ 15094, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
wavy
},
aid1 {
15,
16,
17,
18,
19,
21,
22,
23,
24,
26,
29
},
aid2 {
1,
10,
3,
2,
11,
1,
5,
12,
6,
2,
13
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 828, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 20
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FBC000000000000000000000000000000000000003440
80000000000000000000001E00100800000C7CF18007020802C00600880020D208008008002020
0000088108000813101200C1002740000790009F0003F8F8AF8C00000000000000000080001408
00A000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexox
y]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]
oxy-5-methyl-4-(methylamino)oxane-3,5-diol;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2<
I>S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4
-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-me
thyl-4-(methylamino)oxane-3,5-diol;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]
oxy-5-methyl-4-(methylamino)oxane-3,5-diol;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[6-(aminomethyl)-3-az
anyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-azanyl-6-(ethylamino)-2-oxidanyl-cyclohe
xyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;tetradecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(a
minomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexox
y]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;myristic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H41N5O7.C14H28O2/c1-4-26-13-7-12(24)16(32-19-1
1(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;1-2-3-4
-5-6-7-8-9-10-11-12-13-14(15)16/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3;2-13H2,1H3
,(H,15,16)/t11?,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "ZYPFZNPUMVROMP-YOCZUHLISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "703.50952880"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C35H69N5O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "704.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCC(=O)O.CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O
)OC3C(CC=C(O3)CN)N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCCCC(=O)O.CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O
[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 237, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "703.50952880"
}
},
count {
heavy-atom 49,
atom-chiral 11,
atom-chiral-def 9,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}